FKK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	sing	1.53Å	1.51Å
C9	N3	sing	1.47Å	1.47Å
C12	N3	sing	1.47Å	1.47Å
C12	C13	sing	1.51Å	1.51Å
C8	N2	sing	1.47Å	1.46Å
N3	C10	sing	1.47Å	1.47Å
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	C18	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
O3	C7	doub	1.22Å	1.22Å
C18	C17	doub	1.38Å	1.38Å	Aromatic
N2	C7	sing	1.35Å	1.34Å
N2	C11	sing	1.47Å	1.46Å
C10	C11	sing	1.53Å	1.51Å
C7	C4	sing	1.48Å	1.49Å
C15	C16	doub	1.38Å	1.37Å	Aromatic
C17	C16	sing	1.38Å	1.37Å	Aromatic
C16	F	sing	1.35Å	1.36Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C4	C3	sing	1.40Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C1	S1	sing	1.76Å	1.76Å
N1	S1	sing	1.66Å	1.60Å
S1	O1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.43Å
C2	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å
C17	H18	sing	1.08Å	1.08Å
C18	H19	sing	1.08Å	1.08Å
N1	H20	sing	0.97Å	1.00Å
N1	H21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C9	N3	111.1°	109.4°
C9	C8	N2	109.3°	108.5°
C9	C8	H10	109.5°	109.6°
C9	C8	H11	109.5°	109.8°
C8	C9	H12	109.1°	109.4°
C8	C9	H13	109.1°	109.5°
C9	N3	C12	110.3°	110.9°
C9	N3	C10	109.8°	111.1°
N3	C9	H12	109.1°	109.4°
N3	C9	H13	109.1°	109.6°
N3	C12	C13	113.4°	109.5°
C12	N3	C10	110.8°	111.0°
N3	C12	H14	108.5°	109.4°
N3	C12	H15	108.5°	109.5°
C12	C13	C14	120.7°	120.0°
C12	C13	C18	120.7°	119.9°
C13	C12	H14	108.5°	109.5°
C13	C12	H15	108.5°	109.5°
C8	N2	C7	119.7°	120.8°
C8	N2	C11	109.2°	118.3°
N2	C8	H10	109.5°	109.6°
N2	C8	H11	109.5°	109.6°
N3	C10	C11	111.2°	109.4°
N3	C10	H8	109.1°	109.5°
N3	C10	H9	109.0°	109.5°
C14	C13	C18	118.5°	120.1°
C13	C14	C15	121.1°	120.0°
C13	C14	H16	119.4°	119.9°
C13	C18	C17	121.1°	120.0°
C13	C18	H19	119.4°	120.1°
C14	C15	C16	118.2°	120.0°
C15	C14	H16	119.4°	120.0°
C14	C15	H17	120.9°	120.0°
O3	C7	N2	121.8°	120.0°
O3	C7	C4	119.2°	120.0°
C18	C17	C16	118.2°	120.0°
C18	C17	H18	120.9°	120.0°
C17	C18	H19	119.4°	119.9°
C7	N2	C11	121.6°	120.9°
N2	C7	C4	119.0°	120.0°
N2	C11	C10	109.2°	108.5°
N2	C11	H6	109.5°	109.6°
N2	C11	H7	109.5°	109.6°
C10	C11	H6	109.5°	109.6°
C10	C11	H7	109.5°	109.8°
C11	C10	H8	109.0°	109.5°
C11	C10	H9	109.0°	109.4°
C7	C4	C5	121.2°	120.1°
C7	C4	C3	119.6°	120.2°
C15	C16	C17	122.9°	120.0°
C15	C16	F	118.6°	120.0°
C16	C15	H17	120.9°	120.1°
C17	C16	F	118.6°	120.0°
C16	C17	H18	120.9°	120.0°
C5	C4	C3	119.0°	119.8°
C4	C5	C6	120.6°	119.8°
C4	C5	H5	119.7°	120.2°
C4	C3	C2	120.9°	119.9°
C4	C3	H3	119.5°	120.1°
C5	C6	C1	119.3°	120.1°
C5	C6	H4	120.4°	120.0°
C6	C5	H5	119.7°	120.0°
C3	C2	C1	119.5°	120.1°
C3	C2	H1	120.2°	120.0°
C2	C3	H3	119.5°	120.1°
C6	C1	C2	120.7°	120.3°
C6	C1	S1	120.7°	119.9°
C1	C6	H4	120.3°	119.9°
C2	C1	S1	118.6°	119.8°
C1	C2	H1	120.2°	119.9°
C1	S1	N1	109.2°	107.2°
C1	S1	O1	106.6°	106.4°
C1	S1	O2	107.1°	106.4°
N1	S1	O1	107.6°	106.4°
N1	S1	O2	107.7°	106.4°
S1	N1	H20	109.5°	120.0°
S1	N1	H21	109.5°	120.0°
O1	S1	O2	118.4°	123.2°
H6	C11	H7	109.5°	109.7°
H8	C10	H9	109.5°	109.5°
H10	C8	H11	109.5°	109.7°
H12	C9	H13	109.5°	109.5°
H14	C12	H15	109.4°	109.5°
H20	N1	H21	109.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C9	N3	H12	120.2°	119.8°
C8	C9	N3	H13	120.2°	120.1°
C8	C9	N3	C12	178.4°	172.6°
C9	C8	N2	H10	120.0°	119.7°
C9	C8	N2	H11	120.0°	119.9°
C8	C9	N3	C10	56.1°	63.4°
C9	C8	N2	C7	151.8°	128.8°
C9	C8	N2	C11	61.4°	51.0°
C9	C8	H10	H11	120.1°	120.6°
C8	C9	H12	H13	119.3°	120.1°
C9	N3	C12	C10	121.7°	124.0°
C9	N3	C12	C13	166.2°	66.0°
N3	C9	C8	N2	59.3°	54.0°
C9	N3	C10	C11	55.8°	63.4°
C9	N3	C10	H8	64.4°	56.6°
C9	N3	C10	H9	176.1°	176.7°
N3	C9	C8	H10	60.7°	173.6°
N3	C9	C8	H11	179.2°	65.8°
N3	C9	H12	H13	119.3°	120.1°
C9	N3	C12	H14	73.2°	174.0°
C9	N3	C12	H15	45.6°	54.0°
N3	C12	C13	H14	120.6°	120.0°
N3	C12	C13	H15	120.6°	120.0°
N3	C12	C13	C14	112.6°	90.0°
N3	C12	C13	C18	70.7°	90.3°
C12	N3	C10	C11	177.8°	172.7°
C12	N3	C10	H8	57.6°	67.3°
C12	N3	C10	H9	61.9°	52.8°
C12	N3	C9	H12	58.2°	52.8°
C12	N3	C9	H13	61.4°	67.3°
N3	C12	H14	H15	118.2°	120.0°
C13	C12	N3	C10	72.1°	170.0°
C12	C13	C14	C18	176.8°	179.7°
C12	C13	C14	C15	176.3°	180.0°
C12	C13	C18	C17	176.4°	179.7°
C13	C12	H14	H15	118.2°	120.0°
C12	C13	C14	H16	3.7°	0.0°
C12	C13	C18	H19	3.6°	0.1°
C8	N2	C7	O3	10.2°	4.1°
C8	N2	C7	C11	142.6°	179.8°
C8	N2	C11	C10	61.1°	50.9°
C8	N2	C7	C4	170.7°	175.9°
C8	N2	C11	H6	58.9°	68.7°
C8	N2	C11	H7	179.0°	170.8°
N2	C8	H10	H11	120.1°	120.4°
N2	C8	C9	H12	61.0°	173.8°
N2	C8	C9	H13	179.5°	66.1°
N3	C10	C11	N2	58.7°	53.9°
N3	C10	C11	H8	120.3°	120.0°
N3	C10	C11	H9	120.3°	120.0°
N3	C10	C11	H6	61.2°	65.8°
N3	C10	C11	H7	178.6°	173.6°
N3	C10	H8	H9	119.2°	120.1°
C10	N3	C9	H12	64.2°	176.7°
C10	N3	C9	H13	176.3°	56.7°
C10	N3	C12	H14	48.5°	50.0°
C10	N3	C12	H15	167.3°	70.0°
C13	C14	C15	H16	180.0°	180.0°
C14	C13	C18	C17	0.3°	0.6°
C13	C14	C15	C16	0.1°	0.0°
C14	C13	C12	H14	8.0°	30.0°
C14	C13	C12	H15	126.8°	150.0°
C13	C14	C15	H17	179.8°	179.9°
C14	C13	C18	H19	179.7°	179.7°
C18	C13	C14	C15	0.4°	0.3°
C13	C18	C17	H19	180.0°	179.7°
C13	C18	C17	C16	0.1°	0.6°
C18	C13	C12	H14	168.7°	149.7°
C18	C13	C12	H15	49.9°	29.7°
C18	C13	C14	H16	179.5°	179.7°
C13	C18	C17	H18	179.9°	179.7°
C14	C15	C16	H17	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.0°
C14	C15	C16	F	179.0°	180.0°
O3	C7	N2	C4	179.1°	180.0°
O3	C7	N2	C11	152.8°	176.2°
O3	C7	C4	C5	144.9°	49.1°
O3	C7	C4	C3	29.5°	130.7°
C18	C17	C16	C15	0.4°	0.3°
C18	C17	C16	H18	180.0°	179.7°
C18	C17	C16	F	178.9°	179.7°
C7	N2	C11	C10	152.8°	128.8°
N2	C7	C4	C5	34.3°	130.9°
N2	C7	C4	C3	151.4°	49.3°
C7	N2	C11	H6	87.2°	111.5°
C7	N2	C11	H7	32.9°	9.0°
C7	N2	C8	H10	88.3°	9.2°
C7	N2	C8	H11	31.8°	111.3°
N2	C11	C10	H6	119.9°	119.7°
N2	C11	C10	H7	119.9°	119.8°
C11	N2	C7	C4	28.0°	3.8°
N2	C11	H6	H7	120.1°	120.4°
N2	C11	C10	H8	61.6°	66.1°
N2	C11	C10	H9	179.0°	173.8°
C11	N2	C8	H10	58.5°	170.6°
C11	N2	C8	H11	178.6°	68.9°
C10	C11	H6	H7	120.1°	120.6°
C11	C10	H8	H9	119.2°	120.0°
C7	C4	C5	C3	174.4°	179.8°
C7	C4	C5	C6	173.7°	180.0°
C7	C4	C3	C2	173.8°	180.0°
C7	C4	C3	H3	6.2°	0.1°
C7	C4	C5	H5	6.3°	0.1°
C15	C16	C17	F	179.2°	180.0°
C16	C15	C14	H16	179.8°	180.0°
C15	C16	C17	H18	179.6°	180.0°
C17	C16	C15	H17	179.7°	180.0°
C16	C17	C18	H19	179.9°	179.8°
F	C16	C15	H17	1.0°	0.1°
F	C16	C17	H18	1.2°	0.1°
C4	C5	C6	H5	180.0°	179.9°
C5	C4	C3	C2	0.6°	0.2°
C4	C5	C6	C1	0.1°	0.0°
C5	C4	C3	H3	179.4°	179.7°
C4	C5	C6	H4	179.9°	180.0°
C3	C4	C5	C6	0.6°	0.2°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	0.1°	0.0°
C4	C3	C2	H1	179.9°	180.0°
C3	C4	C5	H5	179.4°	179.7°
C5	C6	C1	H4	180.0°	180.0°
C5	C6	C1	C2	0.5°	0.2°
C5	C6	C1	S1	177.0°	180.0°
C3	C2	C1	C6	0.5°	0.2°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	S1	177.1°	180.0°
C6	C1	C2	S1	177.6°	179.8°
C6	C1	S1	N1	32.3°	89.7°
C6	C1	S1	O1	148.3°	156.7°
C6	C1	S1	O2	84.0°	23.8°
C6	C1	C2	H1	179.5°	179.8°
C1	C6	C5	H5	179.9°	180.0°
C2	C1	S1	N1	145.3°	90.1°
C2	C1	S1	O1	29.3°	23.5°
C2	C1	S1	O2	98.4°	156.4°
C1	C2	C3	H3	179.9°	179.9°
C2	C1	C6	H4	179.5°	179.8°
C1	S1	N1	O1	115.4°	113.6°
C1	S1	N1	O2	116.0°	113.5°
C1	S1	O1	O2	120.7°	123.0°
S1	C1	C2	H1	2.9°	0.0°
S1	C1	C6	H4	3.0°	0.0°
C1	S1	N1	H20	180.0°	0.1°
C1	S1	N1	H21	60.0°	180.0°
N1	S1	O1	O2	122.2°	122.9°
S1	N1	H20	H21	120.0°	179.9°
O1	S1	N1	H20	64.6°	113.5°
O1	S1	N1	H21	55.3°	66.4°
O2	S1	N1	H20	64.0°	113.6°
O2	S1	N1	H21	176.0°	66.5°
H1	C2	C3	H3	0.1°	0.0°
H4	C6	C5	H5	0.1°	0.0°
H6	C11	C10	H8	178.5°	174.2°
H6	C11	C10	H9	59.0°	54.1°
H7	C11	C10	H8	58.4°	53.6°
H7	C11	C10	H9	61.1°	66.4°
H10	C8	C9	H12	179.1°	66.6°
H10	C8	C9	H13	59.5°	53.5°
H11	C8	C9	H12	59.0°	54.0°
H11	C8	C9	H13	60.5°	174.1°
H16	C14	C15	H17	0.2°	0.0°
H18	C17	C18	H19	0.1°	0.0°

Release date:	2018-12-19
Definition date:	2018-07-17
Last modified:	2018-12-14
Release status:	REL
Processing site:	EBI
Derived from:	6H34